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Ti2CrSe6

Alexandria ALEX

Alex-ID: agm005755440 · Space group: C2/m (#12)

Basic Information

Formula
Ti2CrSe6
Alex-ID
agm005755440
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
217.64
ų
Cell a
3.5212
Å
Cell b
7.9421
Å
Cell c
8.7373
Å
α angle
114.05
°
β angle
101.62
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti2CrSe6
Ti
2.00 · 22.2%
Cr
1.00 · 11.1%
Se
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0066
eV/atom
Formation energy
-0.8981
eV/atom
Corrected total energy
-54.4397
eV
Raw total energy
-54.4397
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0062
eV
DOS at Fermi level
1.6861
Total magnetisation
2.6009
μB

Additional Information

Prototype ID

AB2C6_1810_spg12

Decomposition

CrSe2 TiSe2

Computed at

2023-07-09 19:16:42.422517

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005755440).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005755440
data_agm005755440
_cell_length_a     3.52124
_cell_length_b     7.94210
_cell_length_c     8.73735
_cell_angle_alpha  114.04761
_cell_angle_beta   101.62498
_cell_angle_gamma  90.00000
_cell_volume       217.64103
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Ti1 Ti 0.83832 0.67396 0.67665 1.00000
  Ti2 Ti 0.16168 0.32604 0.32335 1.00000
  Cr1 Cr 0.50000 0.00000 0.00000 1.00000
  Se1 Se 0.34042 0.90798 0.68084 1.00000
  Se2 Se 0.00259 0.22916 0.00518 1.00000
  Se3 Se 0.67251 0.56997 0.34502 1.00000
  Se4 Se 0.99741 0.77084 0.99482 1.00000
  Se5 Se 0.65958 0.09202 0.31916 1.00000
  Se6 Se 0.32749 0.43003 0.65498 1.00000
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